(3S,6S,7aS)-6-ethyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one

C18H25NO2 — CID 13239245

IUPAC(3S,6S,7aS)-6-ethyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC[C@@]1(C)C[C@@]2(c3ccccc3)OC[C@H](C(C)C)N2C1=O
InChIInChI=1S/C18H25NO2/c1-5-17(4)12-18(14-9-7-6-8-10-14)19(16(17)20)15(11-21-18)13(2)3/h6-10,13,15H,5,11-12H2,1-4H3/t15-,17+,18+/m1/s1
InChIKeyFZXVPJQQPGKJNT-NJAFHUGGSA-N
MW287.40 g/mol
LogP3.54
Rot. Bonds3

About (3S,6S,7aS)-6-ethyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one

(3S,6S,7aS)-6-ethyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 13239245) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is (3S,6S,7aS)-6-ethyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,6S,7aS)-6-ethyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID13239245
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name(3S,6S,7aS)-6-ethyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC[C@@]1(C)C[C@@]2(c3ccccc3)OC[C@H](C(C)C)N2C1=O
InChIInChI=1S/C18H25NO2/c1-5-17(4)12-18(14-9-7-6-8-10-14)19(16(17)20)15(11-21-18)13(2)3/h6-10,13,15H,5,11-12H2,1-4H3/t15-,17+,18+/m1/s1
InChIKeyFZXVPJQQPGKJNT-NJAFHUGGSA-N
XLogP3.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,6S,7aS)-6-ethyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one with MolForge

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Related Compounds

9b-phenyl-2,3-dihydro[1,3]oxazolo[2,3-a]isoindol-5(9bH)-one
CID 455106
Pyrrolo(2,1-b)oxazol-5-one, 2,3,5,6,7,7a-hexahydro-7a-phenyl-
CID 201901
(3R,7aS)-3-Phenyltetrahydropyrrolo[1,2-c]oxazol-5(1H)-one
CID 395160
(3S)-3-methyl-9b-phenyl-2,3-dihydrooxazolo[2,3-a]isoindol-5-one
CID 455114
Thiazoloisoindol-5-one deriv. 42
CID 455115
(3S-cis)-(+)-Tetrahydro-3,7a-diphenylpyrrolo[2,1-b]oxazol-5(6H)-one
CID 854037
3-propan-2-yl-3,9b-dihydro-2H-[1,3]oxazolo[2,3-a]isoindol-5-one
CID 10330964
(2R,9bR)-2-methyl-9b-phenyl-2H,3H,5H,9bH-isoindolo[1,2-b][1,3]oxazol-5-one
CID 5327602
Thiazoloisoindol-5-one deriv. 40
CID 5327603
(2R,7aR)-7a-(4-chlorophenyl)-2-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 10569277
(2S,7aR)-7a-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 10615927
(2S,7aR)-7a-(4-chlorophenyl)-2-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 10641021

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7aS)-6-ethyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3S,6S,7aS)-6-ethyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (CID 13239245) is (3S,6S,7aS)-6-ethyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (3S,6S,7aS)-6-ethyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3S,6S,7aS)-6-ethyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one is CC[C@@]1(C)C[C@@]2(c3ccccc3)OC[C@H](C(C)C)N2C1=O.
What is the InChIKey of (3S,6S,7aS)-6-ethyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is FZXVPJQQPGKJNT-NJAFHUGGSA-N. The full InChI is InChI=1S/C18H25NO2/c1-5-17(4)12-18(14-9-7-6-8-10-14)19(16(17)20)15(11-21-18)13(2)3/h6-10,13,15H,5,11-12H2,1-4H3/t15-,17+,18+/m1/s1.
What are the key properties of (3S,6S,7aS)-6-ethyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
(3S,6S,7aS)-6-ethyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 287.40 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7aS)-6-ethyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 13239245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).